methyl 4-[2-[3-(1-adamantyl)-4-heptoxy-phenyl]ethynyl]benzoate

Systemtic Name: methyl 4-[2-[3-(1-adamantyl)-4-heptoxy-phenyl]ethynyl]benzoate Openeye Name: methyl 4-[2-[3-(1-adamantyl)-4-heptoxy-phenyl]ethynyl]benzoate CAS Name: 4-[2-[3-(1-adamantyl)-4-heptoxyphenyl]ethynyl]benzoic acid methyl ester IUPAC Name: methyl 4-[2-[3-(1-adamantyl)-4-heptoxyphenyl]ethynyl]benzoate Traditional Name: 4-[2-[3-(1-adamantyl)-4-heptoxy-phenyl]ethynyl]benzoic acid methyl ester Formula: C33H40O3 MolecularWeight: 484.6689

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCOC1=C(C=C(C=C1)C#CC2=CC=C(C=C2)C(=O)OC)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CCCCCCCOC1=C(C=C(C=C1)C#CC2=CC=C(C=C2)C(=O)OC)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C33H40O3/c1-3-4-5-6-7-16-36-31-15-12-25(9-8-24-10-13-29(14-11-24)32(34)35-2)20-30(31)33-21-26-17-27(22-33)19-28(18-26)23-33/h10-15,20,26-28H,3-7,16-19,21-23H2,1-2H3